acetylene;(2S,4S)-2,4-dimethyloxane;methanol

C10H20O2 — CID 143101245

IUPACacetylene;(2S,4S)-2,4-dimethyloxane;methanol
SMILESC#C.CO.C[C@H]1CCO[C@@H](C)C1
InChIInChI=1S/C7H14O.C2H2.CH4O/c1-6-3-4-8-7(2)5-6;2*1-2/h6-7H,3-5H2,1-2H3;1-2H;2H,1H3/t6-,7-;;/m0../s1
InChIKeyPDNXCSFGZMLLAX-JFYKYWLVSA-N
MW172.27 g/mol
LogP1.68
Rot. Bonds

About acetylene;(2S,4S)-2,4-dimethyloxane;methanol

acetylene;(2S,4S)-2,4-dimethyloxane;methanol (PubChem CID 143101245) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is acetylene;(2S,4S)-2,4-dimethyloxane;methanol.

Molecular Properties

Compound Nameacetylene;(2S,4S)-2,4-dimethyloxane;methanol
PubChem CID143101245
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Nameacetylene;(2S,4S)-2,4-dimethyloxane;methanol
SMILESC#C.CO.C[C@H]1CCO[C@@H](C)C1
InChIInChI=1S/C7H14O.C2H2.CH4O/c1-6-3-4-8-7(2)5-6;2*1-2/h6-7H,3-5H2,1-2H3;1-2H;2H,1H3/t6-,7-;;/m0../s1
InChIKeyPDNXCSFGZMLLAX-JFYKYWLVSA-N
XLogP1.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;(2S,4S)-2,4-dimethyloxane;methanol?
The IUPAC name of acetylene;(2S,4S)-2,4-dimethyloxane;methanol (CID 143101245) is acetylene;(2S,4S)-2,4-dimethyloxane;methanol.
What is the SMILES notation for acetylene;(2S,4S)-2,4-dimethyloxane;methanol?
The canonical SMILES for acetylene;(2S,4S)-2,4-dimethyloxane;methanol is C#C.CO.C[C@H]1CCO[C@@H](C)C1.
What is the InChIKey of acetylene;(2S,4S)-2,4-dimethyloxane;methanol?
The InChIKey is PDNXCSFGZMLLAX-JFYKYWLVSA-N. The full InChI is InChI=1S/C7H14O.C2H2.CH4O/c1-6-3-4-8-7(2)5-6;2*1-2/h6-7H,3-5H2,1-2H3;1-2H;2H,1H3/t6-,7-;;/m0../s1.
What are the key properties of acetylene;(2S,4S)-2,4-dimethyloxane;methanol?
acetylene;(2S,4S)-2,4-dimethyloxane;methanol has a molecular weight of 172.27 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2S,4S)-2,4-dimethyloxane;methanol is sourced from PubChem (CID 143101245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).